2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione

C14H14O4 — CID 3613852

IUPAC2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)8-11-12(15)17-14(2,3)18-13(11)16/h4-8H,1-3H3
InChIKeyLWXAMCVRKGTPEK-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.21
Rot. Bonds1

About 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 3613852) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID3613852
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)8-11-12(15)17-14(2,3)18-13(11)16/h4-8H,1-3H3
InChIKeyLWXAMCVRKGTPEK-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 3613852) is 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is LWXAMCVRKGTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)8-11-12(15)17-14(2,3)18-13(11)16/h4-8H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 246.26 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 3613852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).